phenyl 4-[2-[(phenylmethyl)amino]-1-(4-propan-2-ylsulfonylphenyl)ethyl]piperazine-2-sulfonate

Systemtic Name: phenyl 4-[2-[(phenylmethyl)amino]-1-(4-propan-2-ylsulfonylphenyl)ethyl]piperazine-2-sulfonate Openeye Name: phenyl 4-[2-(benzylamino)-1-(4-isopropylsulfonylphenyl)ethyl]piperazine-2-sulfonate CAS Name: 4-[2-[(phenylmethyl)amino]-1-(4-propan-2-ylsulfonylphenyl)ethyl]-2-piperazinesulfonic acid phenyl ester IUPAC Name: phenyl 4-[2-(benzylamino)-1-(4-propan-2-ylsulfonylphenyl)ethyl]piperazine-2-sulfonate Traditional Name: 4-[2-(benzylamino)-1-(4-isopropylsulfonylphenyl)ethyl]piperazine-2-sulfonic acid phenyl ester Formula: C28H35N3O5S2 MolecularWeight: 557.7246

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)C1=CC=C(C=C1)C(CNCC2=CC=CC=C2)N3CCNC(C3)S(=O)(=O)OC4=CC=CC=C4

Isomeric SMILES

CC(C)S(=O)(=O)C1=CC=C(C=C1)C(CNCC2=CC=CC=C2)N3CCNC(C3)S(=O)(=O)OC4=CC=CC=C4

InChI

InChI=1S/C28H35N3O5S2/c1-22(2)37(32,33)26-15-13-24(14-16-26)27(20-29-19-23-9-5-3-6-10-23)31-18-17-30-28(21-31)38(34,35)36-25-11-7-4-8-12-25/h3-16,22,27-30H,17-21H2,1-2H3